2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene

C33H45Cl2NO5S — CID 91080441

IUPAC2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene
SMILESCCCCCCCCCCCCOc1ccc(OS(=O)Nc2cc(C)c(O)c(Cl)c2)cc1.Cc1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C25H36ClNO4S.C8H9ClO/c1-3-4-5-6-7-8-9-10-11-12-17-30-22-13-15-23(16-14-22)31-32(29)27-21-18-20(2)25(28)24(26)19-21;1-5-3-6(2)8(10)7(9)4-5/h13-16,18-19,27-28H,3-12,17H2,1-2H3;3-4,10H,1-2H3
InChIKeyKCEBCOISYDTHGF-UHFFFAOYSA-N
MW638.70 g/mol
LogP10.39
Rot. Bonds16

About 2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene

2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene (PubChem CID 91080441) has the molecular formula C33H45Cl2NO5S and a molecular weight of 638.70 g/mol. Its IUPAC name is 2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene.

Molecular Properties

Compound Name2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene
PubChem CID91080441
Molecular FormulaC33H45Cl2NO5S
Molecular Weight638.70 g/mol
Exact Mass637.24
IUPAC Name2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene
SMILESCCCCCCCCCCCCOc1ccc(OS(=O)Nc2cc(C)c(O)c(Cl)c2)cc1.Cc1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C25H36ClNO4S.C8H9ClO/c1-3-4-5-6-7-8-9-10-11-12-17-30-22-13-15-23(16-14-22)31-32(29)27-21-18-20(2)25(28)24(26)19-21;1-5-3-6(2)8(10)7(9)4-5/h13-16,18-19,27-28H,3-12,17H2,1-2H3;3-4,10H,1-2H3
InChIKeyKCEBCOISYDTHGF-UHFFFAOYSA-N
XLogP10.39
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 510.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene
CID 18724561
N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide
CID 18717002
3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide
CID 54439025
1,4-dihydroxy-2-methyl-5-[(4-methylphenoxy)sulfinylamino]benzene;N-(2,5-dihydroxy-4-methylphenyl)acetamide;N-(2,5-dihydroxy-4-methylphenyl)-4-dodecoxybenzamide;1-[(4-dodecoxyphenoxy)sulfinylamino]-2,5-dihydroxy-4-methylbenzene
CID 91486786
2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
CID 20682023
2,6-dichloro-4-[(4-dodecoxyphenyl)methyl]phenol
CID 20650414
(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone
CID 20667937
1-pentoxy-4-(sulfinoamino)benzene
CID 69101346
4-pentoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 4935004
4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid
CID 20682030
N-(3,4-dichlorophenyl)-4-hexoxybenzamide
CID 4933556
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene?
The IUPAC name of 2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene (CID 91080441) is 2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene.
What is the SMILES notation for 2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene?
The canonical SMILES for 2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene is CCCCCCCCCCCCOc1ccc(OS(=O)Nc2cc(C)c(O)c(Cl)c2)cc1.Cc1cc(C)c(O)c(Cl)c1.
What is the InChIKey of 2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene?
The InChIKey is KCEBCOISYDTHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClNO4S.C8H9ClO/c1-3-4-5-6-7-8-9-10-11-12-17-30-22-13-15-23(16-14-22)31-32(29)27-21-18-20(2)25(28)24(26)19-21;1-5-3-6(2)8(10)7(9)4-5/h13-16,18-19,27-28H,3-12,17H2,1-2H3;3-4,10H,1-2H3.
What are the key properties of 2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene?
2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene has a molecular weight of 638.70 g/mol, XLogP of 10.39, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene is sourced from PubChem (CID 91080441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).